3-fluoro-4-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine

• ChemBase编号: 454559
• 分子式: C16H21FN4O
• 平均质量: 304.3625432
• 单一同位素质量: 304.16993953
• SMILES: c1(C2CN(c3c(F)cncc3)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)c1ccncc1F
• InChI: InChI=1S/C16H21FN4O/c1-22-10-9-20-8-6-19-16(20)13-3-2-7-21(12-13)15-4-5-18-11-14(15)17/h4-6,8,11,13H,2-3,7,9-10,12H2,1H3
• InChIKey: OTSDFVHLCUPGDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-4-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine
• IUPAC传统名: 3-fluoro-4-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}pyridine
• 别名: 3-fluoro-4-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.013192089
• LogD (pH = 7.4): 1.4703476
• Log P: 1.613224
• 摩尔折射率: 83.524 cm^3
• 极化性: 31.199976 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.54
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5